smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4C(=O)OC)CC3)c(C)c2)CC1 ZINC000514291221 1059195656 /nfs/dbraw/zinc/19/56/56/1059195656.db2.gz BLCYCXOCTKXCCH-UHFFFAOYSA-N 0 3 528.675 2.963 20 0 KFADHN COc1ccc([C@@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)N2CCCC2)cc1 ZINC000514293226 1059081088 /nfs/dbraw/zinc/08/10/88/1059081088.db2.gz SUPBAXUZFCXFEG-RUZDIDTESA-N 0 3 501.649 2.602 20 0 KFADHN COc1ccc([C@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)N2CCCC2)cc1 ZINC000514293227 1059080864 /nfs/dbraw/zinc/08/08/64/1059080864.db2.gz SUPBAXUZFCXFEG-VWLOTQADSA-N 0 3 501.649 2.602 20 0 KFADHN CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](Cc3ccccc3)N(C)C)CC2)cc1 ZINC000514293619 1059087451 /nfs/dbraw/zinc/08/74/51/1059087451.db2.gz UBLGINKPUUEYQP-HSZRJFAPSA-N 0 3 501.649 2.553 20 0 KFADHN CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](Cc3ccccc3)N(C)C)CC2)cc1 ZINC000514293620 1059087656 /nfs/dbraw/zinc/08/76/56/1059087656.db2.gz UBLGINKPUUEYQP-QHCPKHFHSA-N 0 3 501.649 2.553 20 0 KFADHN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCC(=O)NC[C@H](c1ccccc1)N(C)C ZINC000514293908 1059091197 /nfs/dbraw/zinc/09/11/97/1059091197.db2.gz USIIXQRPLIOWKG-HSZRJFAPSA-N 0 3 531.704 2.588 20 0 KFADHN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCC(=O)NC[C@@H](c1ccccc1)N(C)C ZINC000514293910 1059091434 /nfs/dbraw/zinc/09/14/34/1059091434.db2.gz USIIXQRPLIOWKG-QHCPKHFHSA-N 0 3 531.704 2.588 20 0 KFADHN CCN1CCN(c2ccc(NC(=O)CCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)c2)CC1 ZINC000514300940 1059186850 /nfs/dbraw/zinc/18/68/50/1059186850.db2.gz UIJSNYRKVSADFH-UHFFFAOYSA-N 0 3 541.718 2.697 20 0 KFADHN CCN1CCN(c2ccc(NC(=O)CNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c(C)c2)CC1 ZINC000514300952 1059186812 /nfs/dbraw/zinc/18/68/12/1059186812.db2.gz UMVURBZFGVPBPT-UHFFFAOYSA-N 0 3 500.543 2.953 20 0 KFADHN CCN1CCN(c2ccc(NC(=O)c3cc(=O)[nH]c4ccc(S(=O)(=O)N5CCOCC5)cc43)c(C)c2)CC1 ZINC000514377938 1059258446 /nfs/dbraw/zinc/25/84/46/1059258446.db2.gz PQULXLZJUOPHNK-UHFFFAOYSA-N 0 3 539.658 2.664 20 0 KFADHN CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)N(C)C)cc1 ZINC000514378736 1059272314 /nfs/dbraw/zinc/27/23/14/1059272314.db2.gz WMAKZCUQMHHFHI-HSZRJFAPSA-N 0 3 501.649 2.855 20 0 KFADHN CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)OC)CC2)N(C)C)cc1 ZINC000514378737 1059272221 /nfs/dbraw/zinc/27/22/21/1059272221.db2.gz WMAKZCUQMHHFHI-QHCPKHFHSA-N 0 3 501.649 2.855 20 0 KFADHN CCN1CCN(CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)CC1 ZINC000514380123 1059277554 /nfs/dbraw/zinc/27/75/54/1059277554.db2.gz FUOZHOOFCLWLSL-UHFFFAOYSA-N 0 3 561.108 2.905 20 0 KFADHN CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCN3CC[NH+](CCO)CC3)ccc2OC)cc1Br ZINC000514381156 1059225393 /nfs/dbraw/zinc/22/53/93/1059225393.db2.gz ZOICGXLIDMLBLF-UHFFFAOYSA-N 0 3 585.521 2.596 20 0 KFADHN COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)N(CCN(C)C)Cc3ccccc3)CC2)c(C(=O)OC)c1C ZINC000514383486 1059301813 /nfs/dbraw/zinc/30/18/13/1059301813.db2.gz JWVAATQQHPESIU-UHFFFAOYSA-N 0 3 565.714 2.621 20 0 KFADHN CCN1CCN(c2ccc(NC(=O)CCCNS(=O)(=O)c3ccc4c(c3)OCCCO4)c(C)c2)CC1 ZINC000514384030 1059298948 /nfs/dbraw/zinc/29/89/48/1059298948.db2.gz JZHZSNRKXWCVLE-UHFFFAOYSA-N 0 3 516.664 2.995 20 0 KFADHN COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CN[C@H](c2ccc(OC)cc2)C(C)C)c1C(=O)OC ZINC000514386908 1059319074 /nfs/dbraw/zinc/31/90/74/1059319074.db2.gz IDUHQKHOXSOVFW-FQEVSTJZSA-N 0 3 506.577 2.971 20 0 KFADHN COC(=O)Cc1c(C(=O)OC)sc(NC(=O)CN[C@@H](c2ccc(OC)cc2)C(C)C)c1C(=O)OC ZINC000514386909 1059319269 /nfs/dbraw/zinc/31/92/69/1059319269.db2.gz IDUHQKHOXSOVFW-HXUWFJFHSA-N 0 3 506.577 2.971 20 0 KFADHN CCOC(=O)c1c2c(sc1NC(=O)C1CCN(c3ccc4nnnn4n3)CC1)C(C)(C)NC(C)(C)C2 ZINC000514386970 1059318378 /nfs/dbraw/zinc/31/83/78/1059318378.db2.gz BDAVHANXWCJYSR-UHFFFAOYSA-N 0 3 512.640 2.772 20 0 KFADHN CCN(CC)[C@@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1cccc(OC)c1 ZINC000514393295 1059381206 /nfs/dbraw/zinc/38/12/06/1059381206.db2.gz VUYGOQJSCTZZHX-DEOSSOPVSA-N 0 3 515.680 2.964 20 0 KFADHN CCN(CC)[C@H](CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)c1cccc(OC)c1 ZINC000514393296 1059381062 /nfs/dbraw/zinc/38/10/62/1059381062.db2.gz VUYGOQJSCTZZHX-XMMPIXPASA-N 0 3 515.680 2.964 20 0 KFADHN CCN(CC)[C@H](CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(OC)c1 ZINC000514394591 1059397880 /nfs/dbraw/zinc/39/78/80/1059397880.db2.gz OVUZTZPFERFPAB-RUZDIDTESA-N 0 3 530.691 2.508 20 0 KFADHN CCN(CC)[C@@H](CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(OC)c1 ZINC000514394592 1059397841 /nfs/dbraw/zinc/39/78/41/1059397841.db2.gz OVUZTZPFERFPAB-VWLOTQADSA-N 0 3 530.691 2.508 20 0 KFADHN COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC[C@@H](c2cccs2)N2CCCC2)CC1 ZINC000514403513 1059373282 /nfs/dbraw/zinc/37/32/82/1059373282.db2.gz LGWSXFMMXGGXMF-FQEVSTJZSA-N 0 3 505.662 2.889 20 0 KFADHN COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC[C@H](c2cccs2)N2CCCC2)CC1 ZINC000514403514 1059373500 /nfs/dbraw/zinc/37/35/00/1059373500.db2.gz LGWSXFMMXGGXMF-HXUWFJFHSA-N 0 3 505.662 2.889 20 0 KFADHN CC(=O)CCN(CCNc1ccc(C(=O)NC2CCN(C)CC2)nn1)c1nc2cc(Cl)ccc2o1 ZINC001170797353 1059483877 /nfs/dbraw/zinc/48/38/77/1059483877.db2.gz AYOQDYFNKXRILN-UHFFFAOYSA-N 0 3 500.003 2.993 20 0 KFADHN N[C@@H](CCCCNC(=O)[C@@H]1CCc2nccn2C1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220739280 1059767043 /nfs/dbraw/zinc/76/70/43/1059767043.db2.gz RWRKEFIIMAOVSA-DHIYETBGSA-N 0 3 500.599 2.983 20 0 KFADHN N[C@@H](CCCCNC(=O)[C@H]1CCc2nccn2C1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220739281 1059766978 /nfs/dbraw/zinc/76/69/78/1059766978.db2.gz RWRKEFIIMAOVSA-LLIYUYTPSA-N 0 3 500.599 2.983 20 0 KFADHN N[C@@H](CCCCNC(=O)[C@H]1CCc2nccn2C1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220739282 1059767011 /nfs/dbraw/zinc/76/70/11/1059767011.db2.gz RWRKEFIIMAOVSA-MPQSRKKISA-N 0 3 500.599 2.983 20 0 KFADHN N[C@@H](CCCCNC(=O)[C@@H]1CCc2nccn2C1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220739283 1059766905 /nfs/dbraw/zinc/76/69/05/1059766905.db2.gz RWRKEFIIMAOVSA-RPMAOODUSA-N 0 3 500.599 2.983 20 0 KFADHN N[C@@H](CCCCNS(=O)(=O)C1CCOCC1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001238733006 1059766841 /nfs/dbraw/zinc/76/68/41/1059766841.db2.gz BKGKMYYSXGIVJH-JYFHCDHNSA-N 0 3 500.617 2.506 20 0 KFADHN N[C@@H](CCCCNS(=O)(=O)C1CCOCC1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001238733016 1059766803 /nfs/dbraw/zinc/76/68/03/1059766803.db2.gz BKGKMYYSXGIVJH-OZXSUGGESA-N 0 3 500.617 2.506 20 0 KFADHN N[C@@H](CCCCNS(=O)(=O)C[C@H]1CCCO1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001238735969 1059767096 /nfs/dbraw/zinc/76/70/96/1059767096.db2.gz ZNMLZRQQHVFBQY-KXVHNFKESA-N 0 3 500.617 2.506 20 0 KFADHN N[C@@H](CCCCNS(=O)(=O)C[C@H]1CCCO1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001238735971 1059767778 /nfs/dbraw/zinc/76/77/78/1059767778.db2.gz ZNMLZRQQHVFBQY-LZECLLPCSA-N 0 3 500.617 2.506 20 0 KFADHN N[C@@H](CCCCNS(=O)(=O)C[C@@H]1CCCO1)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001238735972 1059767816 /nfs/dbraw/zinc/76/78/16/1059767816.db2.gz ZNMLZRQQHVFBQY-QFMFQJCFSA-N 0 3 500.617 2.506 20 0 KFADHN N[C@@H](CCCCNS(=O)(=O)C[C@@H]1CCCO1)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001238735974 1059767734 /nfs/dbraw/zinc/76/77/34/1059767734.db2.gz ZNMLZRQQHVFBQY-WMDMVVLCSA-N 0 3 500.617 2.506 20 0 KFADHN